Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.35
Log Kow (Exper. database match) = 0.25
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 89.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -74.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 23.2 (Mean VP of Antoine & Grain methods)
MP (exp database): -126.1 deg C
BP (exp database): 97.2 deg C
VP (exp database): 2.10E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.715e+005
log Kow used: 0.25 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.714e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.52E-006 atm-m3/mole
Group Method: 6.89E-006 atm-m3/mole
Exper Database: 7.41E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.757E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.25 (exp database)
Log Kaw used: -3.519 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.769
Log Koa (experimental database): 3.710
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8777
Biowin2 (Non-Linear Model) : 0.9635
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2263 (weeks )
Biowin4 (Primary Survey Model) : 3.8905 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7937
Biowin6 (MITI Non-Linear Model): 0.9354
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9413
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.8E+003 Pa (21 mm Hg)
Log Koa (Exp database): 3.710
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-009
Octanol/air (Koa) model: 1.26E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.87E-008
Mackay model : 8.57E-008
Octanol/air (Koa) model: 1.01E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.4770 E-12 cm3/molecule-sec
Half-Life = 1.953 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.435 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.22E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.325
Log Koc: 0.122
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.25 (expkow database)
Volatilization from Water:
Henry LC: 7.41E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 62.04 hours (2.585 days)
Half-Life from Model Lake : 741.9 hours (30.91 days)
Removal In Wastewater Treatment:
Total removal: 2.26 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.38 46.4 1000
Water 46.2 360 1000
Soil 49.4 720 1000
Sediment 0.0858 3.24e+003 0
Persistence Time: 343 hr